(2S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

C13H17N3O5 — CID 61152357

IUPAC(2S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCc1nc(=O)[nH]c(C)c1CC(=O)N1CC(O)C[C@H]1C(=O)O
InChIInChI=1S/C13H17N3O5/c1-6-9(7(2)15-13(21)14-6)4-11(18)16-5-8(17)3-10(16)12(19)20/h8,10,17H,3-5H2,1-2H3,(H,19,20)(H,14,15,21)/t8?,10-/m0/s1
InChIKeyRYTHOEMALWCALK-HTLJXXAVSA-N
MW295.30 g/mol
LogP-1.02
Rot. Bonds3

About (2S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 61152357) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is (2S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID61152357
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name(2S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCc1nc(=O)[nH]c(C)c1CC(=O)N1CC(O)C[C@H]1C(=O)O
InChIInChI=1S/C13H17N3O5/c1-6-9(7(2)15-13(21)14-6)4-11(18)16-5-8(17)3-10(16)12(19)20/h8,10,17H,3-5H2,1-2H3,(H,19,20)(H,14,15,21)/t8?,10-/m0/s1
InChIKeyRYTHOEMALWCALK-HTLJXXAVSA-N
XLogP-1.02
TPSA123.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 43355697
1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43357026
methyl 1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxylate
CID 43422846
methyl (2S*,4R*)-1-[3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 46992451
(2S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 61137558
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-hydroxybutanoic acid
CID 61243306
5-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 61409035
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methoxybutanoic acid
CID 62480182
(2S,4R)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63856021
1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-2-methylpyrrolidine-2-carboxylic acid
CID 64370648
(2S,4S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713870
5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 66262097

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 61152357) is (2S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid is Cc1nc(=O)[nH]c(C)c1CC(=O)N1CC(O)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is RYTHOEMALWCALK-HTLJXXAVSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-6-9(7(2)15-13(21)14-6)4-11(18)16-5-8(17)3-10(16)12(19)20/h8,10,17H,3-5H2,1-2H3,(H,19,20)(H,14,15,21)/t8?,10-/m0/s1.
What are the key properties of (2S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of -1.02, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61152357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).